N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

C27H35N3O6Si — CID 140781375

About N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 140781375) has the molecular formula C27H35N3O6Si and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
• PubChem CID: 140781375
• Molecular Formula: C27H35N3O6Si
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
• SMILES: COCCCOCc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
• InChI: InChI=1S/C27H35N3O6Si/c1-30(27(33)23-17-24(31)29-36-23)25(20-9-7-19(8-10-20)18-35-16-6-15-34-2)26(32)28-21-11-13-22(14-12-21)37(3,4)5/h7-14,17,25H,6,15-16,18H2,1-5H3,(H,28,32)(H,29,31)
• InChIKey: KNEGRLZFONKTGA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 140781375) is N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is COCCCOCc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2cc(=O)[nH]o2)cc1.

What is the InChIKey of N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?

The InChIKey is KNEGRLZFONKTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6Si/c1-30(27(33)23-17-24(31)29-36-23)25(20-9-7-19(8-10-20)18-35-16-6-15-34-2)26(32)28-21-11-13-22(14-12-21)37(3,4)5/h7-14,17,25H,6,15-16,18H2,1-5H3,(H,28,32)(H,29,31).

What are the key properties of N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?

N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 140781375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).